#------------------------------------------------------------------------------
#$Date: 2022-07-23 02:36:56 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245183
loop_
_publ_author_name
'Rana, Love Karan'
'Kaur, Prabhjyot'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 An insight into sensitive detection of metal ions using a novel cobalt
 MOF: single crystal, photoluminescence, and theoretical studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00385F
_journal_year                    2022
_chemical_formula_moiety         'C36.46 H36.92 N4.46 Ni O8, 2(C2 H6 O)'
_chemical_formula_sum            'C40.46 H48.91 N4.46 Ni O10'
_chemical_formula_weight         816.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_audit_update_record
;
2021-12-12 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.052(6)
_cell_angle_beta                 114.832(8)
_cell_angle_gamma                92.202(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7970(9)
_cell_length_b                   9.9620(7)
_cell_length_c                   11.1350(9)
_cell_measurement_reflns_used    3695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      3
_cell_volume                     963.51(15)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'oxford diffraction'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6830
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.468
_diffrn_reflns_theta_min         4.475
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Light-green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             431
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0832P)²+0.8648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3163
_reflns_number_total             3695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00385f2.cif
_cod_data_source_block           ni-tere-26n3_auto
_cod_database_code               7245183
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.745
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1A-H1AA
 0.85 with sigma of 0.01
 O1-H1A
 0.85 with sigma of 0.01
 C17-H1A
 1.886813 with sigma of 0.02
 C17A-H1AA
 1.887893 with sigma of 0.02
 Ni1-H1AA
 2.601027 with sigma of 0.02
 Ni1-H1A
 2.596243 with sigma of 0.02
 O5-C20 \\sim O5A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 O5-C21 \\sim O5A-C21A
 with sigma of 0.04
 Ni1-O1 \\sim Ni1-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17A)
Uanis(N1) = Uanis(C1A)
Uanis(O5) = Uanis(O5A)
Uanis(O1A) = Uanis(O1)
4. Rigid body (RIGU) restrains
 O5, O5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(O5A)=Sof(H5AA)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(O5)=
 Sof(H5A)=FVAR(1)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(N1)=Sof(O1)=Sof(H1A)=1-FVAR(2)
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(O1A)=Sof(H1AA)=Sof(C1A)=Sof(H1AB)=Sof(H1AC)=
 Sof(H1AD)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17A(H17A,H17B), C20(H20A,H20B), C20A(H20C,H20D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C9(H9), C13(H13), C15(H15), C16(H16),
 C17(H17), N3(H3)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AB,H1AC,H1AD), C21(H21A,H21B,
 H21C), C21A(H21D,H21E,H21F)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O5A(H5AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1265(3) 0.5221(3) 0.9754(3) 0.0169(5) Uani 1 1 d . . . . .
H1 H 1.210635 0.536881 0.958678 0.020 Uiso 1 1 calc R U . . .
C2 C 0.9819(3) 0.4993(3) 0.8693(3) 0.0173(5) Uani 1 1 d . . . . .
H2 H 0.969980 0.498867 0.781828 0.021 Uiso 1 1 calc R U . . .
C3 C 0.8543(3) 0.4771(3) 0.8926(3) 0.0156(5) Uani 1 1 d . . . . .
C4 C 0.6981(3) 0.4556(3) 0.7779(3) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.3601(3) 0.2077(3) 0.3469(3) 0.0240(6) Uani 1 1 d . . . . .
H5 H 0.270587 0.247544 0.322329 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3524(4) 0.0683(3) 0.2992(3) 0.0300(7) Uani 1 1 d . . . . .
H6 H 0.259280 0.015702 0.244189 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4849(4) 0.0085(3) 0.3344(3) 0.0298(7) Uani 1 1 d . . . . .
H7 H 0.481857 -0.085192 0.304071 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6232(3) 0.0900(3) 0.4160(3) 0.0234(6) Uani 1 1 d . . . . .
C9 C 0.6201(3) 0.2281(3) 0.4595(3) 0.0202(6) Uani 1 1 d . . . . .
H9 H 0.711868 0.283100 0.514130 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7713(4) 0.0294(3) 0.4561(3) 0.0275(6) Uani 1 1 d . . . . .
H10A H 0.852034 0.097059 0.525560 0.033 Uiso 1 1 calc R U . . .
H10B H 0.765130 -0.049388 0.494758 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8825(3) 0.0766(3) 0.3070(3) 0.0210(6) Uani 1 1 d . . . . .
C12 C 0.9219(3) 0.0226(3) 0.1921(3) 0.0200(6) Uani 1 1 d . . . . .
C13 C 0.9525(3) 0.1143(3) 0.1251(3) 0.0201(6) Uani 1 1 d . . . . .
H13 H 0.945462 0.206914 0.150160 0.024 Uiso 1 1 calc R U . . .
C14 C 0.9944(3) 0.0709(3) 0.0187(3) 0.0198(6) Uani 1 1 d . . . . .
C15 C 1.0262(4) 0.1637(3) -0.0523(3) 0.0250(6) Uani 1 1 d . . . . .
H15 H 1.019050 0.256645 -0.029070 0.030 Uiso 1 1 calc R U . . .
C16 C 1.0672(3) 0.1187(3) -0.1540(3) 0.0242(6) Uani 1 1 d . . . . .
H16 H 1.088132 0.181265 -0.198806 0.029 Uiso 1 1 calc R U . . .
C17 C 0.797(5) 0.582(4) 0.467(5) 0.0280(15) Uani 0.228(9) 1 d D . P A 2
H17 H 0.858369 0.602660 0.559294 0.034 Uiso 0.228(9) 1 calc R U P A 2
C18 C 0.9133(18) 0.6952(15) 0.3576(14) 0.032(4) Uani 0.228(9) 1 d . . P A 2
H18A H 0.831136 0.741872 0.307062 0.048 Uiso 0.228(9) 1 calc R U P A 2
H18B H 0.970300 0.669390 0.306889 0.048 Uiso 0.228(9) 1 calc R U P A 2
H18C H 0.978272 0.755086 0.442388 0.048 Uiso 0.228(9) 1 calc R U P A 2
C19 C 0.7853(16) 0.4173(14) 0.2777(15) 0.030(4) Uani 0.228(9) 1 d . . P A 2
H19A H 0.701222 0.377078 0.287908 0.044 Uiso 0.228(9) 1 calc R U P A 2
H19B H 0.863825 0.358405 0.298609 0.044 Uiso 0.228(9) 1 calc R U P A 2
H19C H 0.752544 0.428313 0.186158 0.044 Uiso 0.228(9) 1 calc R U P A 2
N1 N 0.852(5) 0.571(5) 0.383(4) 0.0350(15) Uani 0.228(9) 1 d . . P A 2
O1 O 0.639(3) 0.561(2) 0.416(2) 0.0175(10) Uani 0.228(9) 1 d D . P A 2
H1A H 0.597(5) 0.594(14) 0.345(8) 0.026 Uiso 0.228(9) 1 d D U P A 2
C17A C 0.7852(12) 0.6095(8) 0.4578(12) 0.0280(15) Uani 0.772(9) 1 d D . P A 1
H17A H 0.848833 0.598525 0.548821 0.034 Uiso 0.772(9) 1 calc R U P A 1
H17B H 0.771426 0.705744 0.461278 0.034 Uiso 0.772(9) 1 calc R U P A 1
O1A O 0.6396(7) 0.5271(5) 0.4062(6) 0.0175(10) Uani 0.772(9) 1 d D . P A 1
H1AA H 0.593(2) 0.541(4) 0.3256(16) 0.026 Uiso 0.772(9) 1 d D U P A 1
C1A C 0.8647(14) 0.5619(14) 0.3615(11) 0.0350(15) Uani 0.772(9) 1 d . . P A 1
H1AB H 0.805282 0.579692 0.273354 0.052 Uiso 0.772(9) 1 calc R U P A 1
H1AC H 0.872710 0.465393 0.354100 0.052 Uiso 0.772(9) 1 calc R U P A 1
H1AD H 0.964206 0.612096 0.398849 0.052 Uiso 0.772(9) 1 calc R U P A 1
C20 C 0.5541(8) -0.2914(8) -0.0037(8) 0.044(2) Uani 0.557(12) 1 d D . P B 1
H20A H 0.644409 -0.273781 -0.016818 0.053 Uiso 0.557(12) 1 calc R U P B 1
H20B H 0.519913 -0.389214 -0.032639 0.053 Uiso 0.557(12) 1 calc R U P B 1
C21 C 0.4352(16) -0.2146(15) -0.0811(13) 0.090(4) Uani 0.557(12) 1 d D . P B 1
H21A H 0.400591 -0.251174 -0.176133 0.134 Uiso 0.557(12) 1 calc R U P B 1
H21B H 0.474995 -0.119552 -0.060485 0.134 Uiso 0.557(12) 1 calc R U P B 1
H21C H 0.351995 -0.222663 -0.057573 0.134 Uiso 0.557(12) 1 calc R U P B 1
O5 O 0.587(3) -0.243(5) 0.1411(16) 0.043(4) Uani 0.557(12) 1 d D . P B 1
H5A H 0.535229 -0.293967 0.161080 0.064 Uiso 0.557(12) 1 calc R U P B 1
C20A C 0.5124(10) -0.1921(9) 0.0294(8) 0.038(3) Uani 0.443(12) 1 d D . P B 2
H20C H 0.417512 -0.180878 0.035610 0.046 Uiso 0.443(12) 1 calc R U P B 2
H20D H 0.559244 -0.102753 0.033576 0.046 Uiso 0.443(12) 1 calc R U P B 2
C21A C 0.4864(18) -0.2856(14) -0.0951(12) 0.064(4) Uani 0.443(12) 1 d D . P B 2
H21D H 0.414707 -0.252951 -0.170533 0.097 Uiso 0.443(12) 1 calc R U P B 2
H21E H 0.446893 -0.375159 -0.094784 0.097 Uiso 0.443(12) 1 calc R U P B 2
H21F H 0.580165 -0.290729 -0.102669 0.097 Uiso 0.443(12) 1 calc R U P B 2
O5A O 0.615(4) -0.254(6) 0.141(2) 0.043(4) Uani 0.443(12) 1 d D . P B 2
H5AA H 0.628312 -0.330918 0.109726 0.064 Uiso 0.443(12) 1 calc R U P B 2
N2 N 0.4918(3) 0.2873(2) 0.4273(2) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.8096(3) -0.0135(3) 0.3430(3) 0.0263(5) Uani 1 1 d . . . . .
H3 H 0.785081 -0.097410 0.299080 0.032 Uiso 1 1 calc R U . . .
Ni1 Ni 0.500000 0.500000 0.500000 0.0158(2) Uani 1 2 d DS . P . .
O2 O 0.6880(2) 0.4945(2) 0.67295(18) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.5906(2) 0.4015(3) 0.7933(2) 0.0306(5) Uani 1 1 d . . . . .
O4 O 0.9190(3) 0.1975(2) 0.3657(2) 0.0324(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.9 . . ?
C2 C1 C3 120.1(3) . 2_767 ?
C3 C1 H1 119.9 2_767 . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C3 C4 120.3(2) 2_767 . ?
C2 C3 C1 119.2(2) . 2_767 ?
C2 C3 C4 120.5(2) . . ?
O2 C4 C3 115.7(2) . . ?
O3 C4 C3 118.6(2) . . ?
O3 C4 O2 125.7(2) . . ?
C6 C5 H5 118.8 . . ?
N2 C5 H5 118.8 . . ?
N2 C5 C6 122.4(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C10 121.2(3) . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 C10 121.1(3) . . ?
C8 C9 H9 118.2 . . ?
N2 C9 C8 123.6(3) . . ?
N2 C9 H9 118.2 . . ?
C8 C10 H10A 108.9 . . ?
C8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N3 C10 C8 113.2(2) . . ?
N3 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
N3 C11 C12 117.2(3) . . ?
O4 C11 C12 120.6(3) . . ?
O4 C11 N3 122.2(3) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C16 119.3(3) . 2_755 ?
C16 C12 C11 122.2(3) 2_755 . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C14 119.0(3) . 2_755 ?
C13 C14 C15 122.4(3) . . ?
C15 C14 C14 118.6(3) . 2_755 ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C12 C16 H16 119.6 2_755 . ?
C15 C16 C12 120.7(3) . 2_755 ?
C15 C16 H16 119.6 . . ?
N1 C17 H17 121.1 . . ?
N1 C17 O1 118(4) . . ?
O1 C17 H17 121.1 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
C17 N1 C18 120(4) . . ?
C17 N1 C19 109(3) . . ?
C18 N1 C19 127(2) . . ?
C17 O1 H1A 110(3) . . ?
C17 O1 Ni1 131(2) . . ?
Ni1 O1 H1A 117(2) . . ?
H17A C17A H17B 108.2 . . ?
O1A C17A H17A 109.8 . . ?
O1A C17A H17B 109.8 . . ?
O1A C17A C1A 109.4(9) . . ?
C1A C17A H17A 109.8 . . ?
C1A C17A H17B 109.8 . . ?
C17A O1A H1AA 103.4(16) . . ?
C17A O1A Ni1 130.1(6) . . ?
Ni1 O1A H1AA 114.0(15) . . ?
C17A C1A H1AB 109.5 . . ?
C17A C1A H1AC 109.5 . . ?
C17A C1A H1AD 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
H1AB C1A H1AD 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
C21 C20 O5 106.7(15) . . ?
O5 C20 H20A 110.4 . . ?
O5 C20 H20B 110.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 O5 H5A 109.5 . . ?
H20C C20A H20D 108.7 . . ?
C21A C20A H20C 110.5 . . ?
C21A C20A H20D 110.5 . . ?
C21A C20A O5A 106(2) . . ?
O5A C20A H20C 110.5 . . ?
O5A C20A H20D 110.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A O5A H5AA 109.5 . . ?
C5 N2 C9 117.8(3) . . ?
C5 N2 Ni1 121.6(2) . . ?
C9 N2 Ni1 120.55(19) . . ?
C10 N3 H3 119.6 . . ?
C11 N3 C10 120.7(3) . . ?
C11 N3 H3 119.6 . . ?
O1 Ni1 N2 85.3(6) 2_666 . ?
O1 Ni1 N2 94.7(6) . . ?
O1A Ni1 O1A 180.00(17) 2_666 . ?
O1A Ni1 N2 85.32(14) 2_666 2_666 ?
O1A Ni1 N2 94.68(14) . 2_666 ?
O1A Ni1 N2 85.32(14) . . ?
O1A Ni1 N2 94.68(14) 2_666 . ?
N2 Ni1 N2 180.0 . 2_666 ?
O2 Ni1 O1 90.5(7) . 2_666 ?
O2 Ni1 O1 89.5(7) 2_666 2_666 ?
O2 Ni1 O1 90.5(7) 2_666 . ?
O2 Ni1 O1 89.5(7) . . ?
O2 Ni1 O1A 91.05(18) . 2_666 ?
O2 Ni1 O1A 91.05(18) 2_666 . ?
O2 Ni1 O1A 88.95(18) 2_666 2_666 ?
O2 Ni1 O1A 88.95(18) . . ?
O2 Ni1 N2 90.61(8) 2_666 2_666 ?
O2 Ni1 N2 90.61(8) . . ?
O2 Ni1 N2 89.39(8) 2_666 . ?
O2 Ni1 N2 89.39(8) . 2_666 ?
O2 Ni1 O2 180.0 . 2_666 ?
C4 O2 Ni1 129.53(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.389(4) . ?
C1 C3 1.400(4) 2_767 ?
C2 H2 0.9300 . ?
C2 C3 1.397(4) . ?
C3 C4 1.502(4) . ?
C4 O2 1.261(3) . ?
C4 O3 1.252(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C5 N2 1.341(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(5) . ?
C8 C9 1.382(4) . ?
C8 C10 1.512(4) . ?
C9 H9 0.9300 . ?
C9 N2 1.345(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N3 1.460(4) . ?
C11 C12 1.505(4) . ?
C11 N3 1.339(4) . ?
C11 O4 1.226(4) . ?
C12 C13 1.373(4) . ?
C12 C16 1.419(4) 2_755 ?
C13 H13 0.9300 . ?
C13 C14 1.415(4) . ?
C14 C14 1.423(5) 2_755 ?
C14 C15 1.420(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 N1 1.25(6) . ?
C17 O1 1.40(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N1 1.48(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 N1 1.67(4) . ?
O1 H1A 0.853(10) . ?
O1 Ni1 2.072(15) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A O1A 1.448(11) . ?
C17A C1A 1.592(15) . ?
O1A H1AA 0.858(10) . ?
O1A Ni1 2.074(4) . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A H1AD 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.463(12) . ?
C20 O5 1.49(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O5 H5A 0.8200 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.445(12) . ?
C20A O5A 1.49(2) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
O5A H5AA 0.8200 . ?
N2 Ni1 2.118(2) . ?
N3 H3 0.8600 . ?
Ni1 O2 2.0420(18) . ?
Ni1 O2 2.0420(18) 2_666 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C1 -0.1(4) . . . 2_767 ?
C1 C2 C3 C4 178.7(2) . . . . ?
C1 C3 C4 O2 160.5(2) 2_767 . . . ?
C1 C3 C4 O3 -19.6(4) 2_767 . . . ?
C2 C3 C4 O2 -18.2(4) . . . . ?
C2 C3 C4 O3 161.6(3) . . . . ?
C3 C1 C2 C3 0.1(4) 2_767 . . . ?
C3 C4 O2 Ni1 -174.67(16) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
C6 C5 N2 C9 1.2(4) . . . . ?
C6 C5 N2 Ni1 -179.5(2) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C6 C7 C8 C10 -179.4(3) . . . . ?
C7 C8 C9 N2 -0.2(4) . . . . ?
C7 C8 C10 N3 69.2(4) . . . . ?
C8 C9 N2 C5 -0.9(4) . . . . ?
C8 C9 N2 Ni1 179.8(2) . . . . ?
C8 C10 N3 C11 85.5(4) . . . . ?
C9 C8 C10 N3 -111.1(3) . . . . ?
C10 C8 C9 N2 -179.8(2) . . . . ?
C11 C12 C13 C14 178.2(2) . . . . ?
C12 C11 N3 C10 178.1(2) . . . . ?
C12 C13 C14 C14 -0.3(5) . . . 2_755 ?
C12 C13 C14 C15 179.9(3) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C14 C14 C15 C16 -0.2(5) 2_755 . . . ?
C14 C15 C16 C12 0.4(5) . . . 2_755 ?
C16 C12 C13 C14 0.1(4) 2_755 . . . ?
N1 C17 O1 Ni1 155(3) . . . . ?
O1 C17 N1 C18 104(4) . . . . ?
O1 C17 N1 C19 -55(4) . . . . ?
C1A C17A O1A Ni1 164.0(6) . . . . ?
N2 C5 C6 C7 -0.5(5) . . . . ?
N3 C11 C12 C13 160.1(3) . . . . ?
N3 C11 C12 C16 -21.8(4) . . . 2_755 ?
O3 C4 O2 Ni1 5.5(4) . . . . ?
O4 C11 C12 C13 -21.2(4) . . . . ?
O4 C11 C12 C16 156.8(3) . . . 2_755 ?
O4 C11 N3 C10 -0.5(4) . . . . ?
